ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one

C38H45N5O4 — CID 158098464

IUPACethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C4CCNCC4)c32)c2c1CCCC2.O=C1Cc2c(cccc2C2CCNCC2)N1
InChIInChI=1S/C25H29N3O3.C13H16N2O/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h5,8-9,14-15,26-27H,2-4,6-7,10-13H2,1H3,(H,28,29);1-3,9,14H,4-8H2,(H,15,16)
InChIKeyFOYMIHWCCXWXJJ-UHFFFAOYSA-N
MW635.81 g/mol
LogP5.68
Rot. Bonds5

About ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one

ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one (PubChem CID 158098464) has the molecular formula C38H45N5O4 and a molecular weight of 635.81 g/mol. Its IUPAC name is ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Nameethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one
PubChem CID158098464
Molecular FormulaC38H45N5O4
Molecular Weight635.81 g/mol
Exact Mass635.35
IUPAC Nameethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one
SMILESCCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C4CCNCC4)c32)c2c1CCCC2.O=C1Cc2c(cccc2C2CCNCC2)N1
InChIInChI=1S/C25H29N3O3.C13H16N2O/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h5,8-9,14-15,26-27H,2-4,6-7,10-13H2,1H3,(H,28,29);1-3,9,14H,4-8H2,(H,15,16)
InChIKeyFOYMIHWCCXWXJJ-UHFFFAOYSA-N
XLogP5.68
TPSA124.35 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 55.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

ethyl 4-{3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16031022
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-5-methyl-1H-indole-2-carboxylic acid ethyl ester
CID 1548079
3-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl]-1H-indole-2-carboxylic acid ethyl ester
CID 1548458
US10294214, Example 61
CID 132202009
US10294214, Example 60
CID 132202085
ethyl 3-[2-(dimethylamino)ethyl]-5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylate
CID 10622667
ethyl 5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole-2-carboxylate
CID 10647510
(e)-Ethyl 3,5-dimethyl-4-[(indolin-2-one-3-ylidene)methyl]-1h-pyrrole-2-carboxylate
CID 15984070
3-piperidin-1-ylpropyl 6-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)pyridin-2-yl]phenyl]-1H-indole-2-carboxylate
CID 69236072
3-methoxypropyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948259
3-morpholin-4-ylpropyl 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948262
oxolan-2-ylmethyl 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 72948450

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one?
The IUPAC name of ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one (CID 158098464) is ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one.
What is the SMILES notation for ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one?
The canonical SMILES for ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one is CCOC(=O)c1[nH]c(C=C2C(=O)Nc3cccc(C4CCNCC4)c32)c2c1CCCC2.O=C1Cc2c(cccc2C2CCNCC2)N1.
What is the InChIKey of ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one?
The InChIKey is FOYMIHWCCXWXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C13H16N2O/c1-2-31-25(30)23-18-7-4-3-6-17(18)21(27-23)14-19-22-16(15-10-12-26-13-11-15)8-5-9-20(22)28-24(19)29;16-13-8-11-10(2-1-3-12(11)15-13)9-4-6-14-7-5-9/h5,8-9,14-15,26-27H,2-4,6-7,10-13H2,1H3,(H,28,29);1-3,9,14H,4-8H2,(H,15,16).
What are the key properties of ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one?
ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one has a molecular weight of 635.81 g/mol, XLogP of 5.68, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate;4-piperidin-4-yl-1,3-dihydroindol-2-one is sourced from PubChem (CID 158098464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).